4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid

C13H17BrN2O2 — CID 141382896

IUPAC4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid
SMILESCc1ccc(Br)c(CN2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C13H17BrN2O2/c1-10-2-3-12(14)11(8-10)9-15-4-6-16(7-5-15)13(17)18/h2-3,8H,4-7,9H2,1H3,(H,17,18)
InChIKeyJTDGKNNNAHTDRX-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.55
Rot. Bonds2

About 4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid

4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid (PubChem CID 141382896) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid
PubChem CID141382896
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid
SMILESCc1ccc(Br)c(CN2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C13H17BrN2O2/c1-10-2-3-12(14)11(8-10)9-15-4-6-16(7-5-15)13(17)18/h2-3,8H,4-7,9H2,1H3,(H,17,18)
InChIKeyJTDGKNNNAHTDRX-UHFFFAOYSA-N
XLogP2.55
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid (CID 141382896) is 4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid is Cc1ccc(Br)c(CN2CCN(C(=O)O)CC2)c1.
What is the InChIKey of 4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid?
The InChIKey is JTDGKNNNAHTDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-10-2-3-12(14)11(8-10)9-15-4-6-16(7-5-15)13(17)18/h2-3,8H,4-7,9H2,1H3,(H,17,18).
What are the key properties of 4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid?
4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid has a molecular weight of 313.19 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 141382896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).